1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole

C17H15F3N2S — CID 163299597

IUPAC1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole
SMILESFC(F)(F)Sc1ccc(N2C=CN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C17H15F3N2S/c18-17(19,20)23-16-8-6-15(7-9-16)22-11-10-21(13-22)12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyFZXNRHKDDVMQHB-UHFFFAOYSA-N
MW336.38 g/mol
LogP5.05
Rot. Bonds4

About 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole

1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole (PubChem CID 163299597) has the molecular formula C17H15F3N2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole.

Molecular Properties

Compound Name1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole
PubChem CID163299597
Molecular FormulaC17H15F3N2S
Molecular Weight336.38 g/mol
Exact Mass336.09
IUPAC Name1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole
SMILESFC(F)(F)Sc1ccc(N2C=CN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C17H15F3N2S/c18-17(19,20)23-16-8-6-15(7-9-16)22-11-10-21(13-22)12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyFZXNRHKDDVMQHB-UHFFFAOYSA-N
XLogP5.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole?
The IUPAC name of 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole (CID 163299597) is 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole.
What is the SMILES notation for 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole?
The canonical SMILES for 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole is FC(F)(F)Sc1ccc(N2C=CN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole?
The InChIKey is FZXNRHKDDVMQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2S/c18-17(19,20)23-16-8-6-15(7-9-16)22-11-10-21(13-22)12-14-4-2-1-3-5-14/h1-11H,12-13H2.
What are the key properties of 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole?
1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole has a molecular weight of 336.38 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazole is sourced from PubChem (CID 163299597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).